Navigation

HEAS Data Platform · Materials Science Database

La2Y2Sb3

Alexandria ALEX

Alex-ID: agm009200260 · Space group: I2_13 (#199)

Basic Information

Formula
La2Y2Sb3
Alex-ID
agm009200260
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
421.55
ų
Cell a
8.1813
Å
Cell b
8.1813
Å
Cell c
8.1813
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y2Sb3
La
4.00 · 28.6%
Y
4.00 · 28.6%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-1.0681
eV/atom
Corrected total energy
-85.2494
eV
Raw total energy
-85.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5894
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

La4Sb3 Y5Sb3 LaSb

Computed at

2024-05-06 00:00:39.088664

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009200260).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009200260
data_agm009200260
_cell_length_a     8.18132
_cell_length_b     8.18132
_cell_length_c     8.18132
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       421.54947
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.84825 0.50000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.84825 1.00000
  La3 La 0.65175 0.65175 0.65175 1.00000
  La4 La 0.00000 0.84825 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.36300 1.00000
  Y2 Y 0.36300 0.50000 0.00000 1.00000
  Y3 Y 0.13700 0.13700 0.13700 1.00000
  Y4 Y 0.00000 0.36300 0.50000 1.00000
  Sb1 Sb 0.36265 0.25000 0.61265 1.00000
  Sb2 Sb 0.13735 0.75000 0.88735 1.00000
  Sb3 Sb 0.88735 0.13735 0.75000 1.00000
  Sb4 Sb 0.61265 0.36265 0.25000 1.00000
  Sb5 Sb 0.75000 0.88735 0.13735 1.00000
  Sb6 Sb 0.25000 0.61265 0.36265 1.00000
Get direct link